4-amino-1-[4-[[[(5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methyl]phenyl]pyrimidin-2-one

C17H21N5O — CID 154650543

IUPAC4-amino-1-[4-[[[(5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methyl]phenyl]pyrimidin-2-one
SMILESNc1ccn(-c2ccc(CNCC3C4CNC[C@@H]34)cc2)c(=O)n1
InChIInChI=1S/C17H21N5O/c18-16-5-6-22(17(23)21-16)12-3-1-11(2-4-12)7-19-8-13-14-9-20-10-15(13)14/h1-6,13-15,19-20H,7-10H2,(H2,18,21,23)/t13?,14-,15?/m0/s1
InChIKeyLMVLRXAFCGDHIZ-SLTAFYQDSA-N
MW311.39 g/mol
LogP0.37
Rot. Bonds5

About 4-amino-1-[4-[[[(5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methyl]phenyl]pyrimidin-2-one

4-amino-1-[4-[[[(5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methyl]phenyl]pyrimidin-2-one (PubChem CID 154650543) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-amino-1-[4-[[[(5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methyl]phenyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4-[[[(5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methyl]phenyl]pyrimidin-2-one
PubChem CID154650543
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name4-amino-1-[4-[[[(5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methyl]phenyl]pyrimidin-2-one
SMILESNc1ccn(-c2ccc(CNCC3C4CNC[C@@H]34)cc2)c(=O)n1
InChIInChI=1S/C17H21N5O/c18-16-5-6-22(17(23)21-16)12-3-1-11(2-4-12)7-19-8-13-14-9-20-10-15(13)14/h1-6,13-15,19-20H,7-10H2,(H2,18,21,23)/t13?,14-,15?/m0/s1
InChIKeyLMVLRXAFCGDHIZ-SLTAFYQDSA-N
XLogP0.37
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-amino-1-[4-[[[(5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methyl]phenyl]pyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[4-[[(1R,5S)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one
CID 167383259
2-amino-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-N-(azetidin-3-yl)propanamide
CID 154652495
4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one
CID 168747797
4-amino-1-[4-[1-(azetidin-3-ylamino)propan-2-yloxy]phenyl]pyrimidin-2-one
CID 154652348
4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)amino]methyl]phenyl]pyrimidin-2-one
CID 155006351
4-amino-1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]pyrimidin-2-one
CID 167383261
1-(3-azabicyclo[3.1.0]hexan-6-yl)-N-[(4-phenylphenyl)methyl]methanamine
CID 66775578
4-amino-1-[4-[(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)methyl]phenyl]pyrimidin-2-one
CID 167383606
4-amino-1-[4-[[(1S,5R)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one
CID 155006255
4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one
CID 168747831
4-amino-1-[4-(2-aminopropyl)phenyl]pyrimidin-2-one;cyclopentanamine
CID 154652181
4-amino-1-[4-[1-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]pyrimidin-2-one
CID 154650525

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[[[(5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methyl]phenyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[4-[[[(5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methyl]phenyl]pyrimidin-2-one (CID 154650543) is 4-amino-1-[4-[[[(5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methyl]phenyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[4-[[[(5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methyl]phenyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4-[[[(5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methyl]phenyl]pyrimidin-2-one is Nc1ccn(-c2ccc(CNCC3C4CNC[C@@H]34)cc2)c(=O)n1.
What is the InChIKey of 4-amino-1-[4-[[[(5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methyl]phenyl]pyrimidin-2-one?
The InChIKey is LMVLRXAFCGDHIZ-SLTAFYQDSA-N. The full InChI is InChI=1S/C17H21N5O/c18-16-5-6-22(17(23)21-16)12-3-1-11(2-4-12)7-19-8-13-14-9-20-10-15(13)14/h1-6,13-15,19-20H,7-10H2,(H2,18,21,23)/t13?,14-,15?/m0/s1.
What are the key properties of 4-amino-1-[4-[[[(5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methyl]phenyl]pyrimidin-2-one?
4-amino-1-[4-[[[(5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methyl]phenyl]pyrimidin-2-one has a molecular weight of 311.39 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[[[(5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methyl]phenyl]pyrimidin-2-one is sourced from PubChem (CID 154650543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).